Ligand profile

CHEMBL1255647

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2855 — 3'(2'),5'-bisphosphate nucleotidase

Via homolog UniProt P97697 Formula C₉H₂N₄Na₂O₄
pchembl 8.70 ~2.0 nM
Mol. weight 276.12 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1255647
UniProt (similar protein)
P97697
pchembl
8.700 (~2.0 nM)
Target protein
VK055_2855

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 276.12 Da
LogP (Crippen) -6.44
H-bond donors 0
H-bond acceptors 7
TPSA 138.83 Ų
Rotatable bonds 1
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.00
Formula C₉H₂N₄Na₂O₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 138.8
  • −1 ≤ LogP ≤ 5 -6.44
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 276.1
  • LogP ≤ 5 -6.44
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 138.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N#Cc1cc2nc([O-])c([O-])nc2cc1[N+](=O)[O-].[Na+].[Na+]
InChI 
InChI=1S/C9H4N4O4.2Na/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5;;/h1-2H,(H,11,14)(H,12,15);;/q;2*+1/p-2
InChIKey 
YCXDDPGRZKUGDG-UHFFFAOYSA-L

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Activity
Inconclusive
Binding sites
PF00459

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2855.

PDB 4

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 99

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)